CAS RN: 311797-19-0
Ethyl 4,6-(4-Methoxybenzylidene)–D-thiogalactopyranoside
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4 package records2 with current stock2 grade groups
- Product code: starshine_CAS311797-19-0
- Purity/Analytical Methods: >99.0%
311797-19-0 / 2-(4-methoxyphenyl)-6-[methyl(methylidene)-lambda4-sulfanyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
Basic Information
CAS
311797-19-0
Multi CAS
Yes
Molecular Formula
C16H22O6S
Molecular Weight
342.400000
Exact Mass
342.113710
InChI
InChI=1S/C16H22O6S/c1-3-23-16-13(18)12(17)14-11(21-16)8-20-15(22-14)9-4-6-10(19-2)7-5-9/h4-7,11-18H,3,8H2,1-2H3/t11-,12-,13-,14+,15?,16+/m1/s1
InChIKey
MBJNBNGPOLEMKC-BFTFSUECSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
87.87
TPSA
77.38
LogP / Solubility
WLOGP
0.89
MLOGP
0.8
XLogP3
1.3
Consensus LogP
1
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6
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